(2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid

C22H30F2N2O4 — CID 171626148

IUPAC(2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid
SMILESCC(C)C(=O)N1[C@H](C)CN([C@H](CC2CCCO2)c2c(F)cccc2F)C[C@@H]1C(=O)O
InChIInChI=1S/C22H30F2N2O4/c1-13(2)21(27)26-14(3)11-25(12-19(26)22(28)29)18(10-15-6-5-9-30-15)20-16(23)7-4-8-17(20)24/h4,7-8,13-15,18-19H,5-6,9-12H2,1-3H3,(H,28,29)/t14-,15?,18-,19-/m1/s1
InChIKeyBFRGUIJCLPGGEJ-MWDYEWRCSA-N
MW424.49 g/mol
LogP3.22
Rot. Bonds6

About (2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid

(2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid (PubChem CID 171626148) has the molecular formula C22H30F2N2O4 and a molecular weight of 424.49 g/mol. Its IUPAC name is (2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid
PubChem CID171626148
Molecular FormulaC22H30F2N2O4
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Name(2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid
SMILESCC(C)C(=O)N1[C@H](C)CN([C@H](CC2CCCO2)c2c(F)cccc2F)C[C@@H]1C(=O)O
InChIInChI=1S/C22H30F2N2O4/c1-13(2)21(27)26-14(3)11-25(12-19(26)22(28)29)18(10-15-6-5-9-30-15)20-16(23)7-4-8-17(20)24/h4,7-8,13-15,18-19H,5-6,9-12H2,1-3H3,(H,28,29)/t14-,15?,18-,19-/m1/s1
InChIKeyBFRGUIJCLPGGEJ-MWDYEWRCSA-N
XLogP3.22
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122112934
2-[(2-fluorophenyl)methyl]-3-(oxan-2-yl)propanoic acid
CID 79417997
1-(2,3-difluorophenyl)-5-(oxolan-2-yl)pentan-2-ol
CID 115808969
1-(2,6-difluorophenyl)-N-ethyl-3-(oxolan-2-yl)propan-2-amine
CID 114931834
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
1-(2,3-difluorophenyl)-5-(oxolan-2-yl)pentan-2-one
CID 114976783
1-(2,3-difluorophenyl)-N-methyl-5-(oxolan-2-yl)pentan-2-amine
CID 104993032
3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid
CID 62648696
[1-(2,3-difluorophenyl)-2-(oxolan-2-yl)ethyl]hydrazine
CID 105198582
1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169175
1-ethyl-3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95968273
1-[3-(2-fluorophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid
CID 119176277

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid?
The IUPAC name of (2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid (CID 171626148) is (2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid is CC(C)C(=O)N1[C@H](C)CN([C@H](CC2CCCO2)c2c(F)cccc2F)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid?
The InChIKey is BFRGUIJCLPGGEJ-MWDYEWRCSA-N. The full InChI is InChI=1S/C22H30F2N2O4/c1-13(2)21(27)26-14(3)11-25(12-19(26)22(28)29)18(10-15-6-5-9-30-15)20-16(23)7-4-8-17(20)24/h4,7-8,13-15,18-19H,5-6,9-12H2,1-3H3,(H,28,29)/t14-,15?,18-,19-/m1/s1.
What are the key properties of (2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid?
(2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid has a molecular weight of 424.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[(1R)-1-(2,6-difluorophenyl)-2-(oxolan-2-yl)ethyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 171626148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).